Search Results for author: Adrian E. Roitberg

Found 3 papers, 2 papers with code

Less is more: sampling chemical space with active learning

3 code implementations28 Jan 2018 Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg

In this work, we present a fully automated approach for the generation of datasets with the intent of training universal ML potentials.

Active Learning

ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules

no code implementations16 Aug 2017 Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy.

ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost

1 code implementation27 Oct 2016 Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg

Deep learning is revolutionizing many areas of science and technology, especially image, text and speech recognition.

Chemical Physics

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